7R2C

Crystal structure of TaCel5A Y200F variant in complex with 2-chloro-4-nitrophenyl-glucose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-08
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	76.000, 84.020, 88.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.460 - 1.480
R-factor	0.1663
Rwork	0.165
R-free	0.18710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gzj
Data reduction software	XDS (20210323)
Data scaling software	XSCALE (20210323)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.460	44.460	1.520
High resolution limit [Å]	1.480	6.630	1.480
Rmerge	0.103	0.047	1.257
Rmeas	0.108	0.049	1.315
Total number of observations	1263352
Number of reflections	94541	1195	6678
<I/σ(I)>	14.93	40.15	1.68
Completeness [%]	99.7	99.6	96.4
Redundancy	13.363	12.444	11.539
CC(1/2)	0.999	0.998	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Reservoir solution: 0.1M Tris pH6.5, 1.6M ammonium sulfate Drop: 2 ul of protein solution, 2 ul of reservoir solution, 0.2 ul of microseeds Protein solution: 465 uM enzyme, 5 mM 2-chloro-4-nitrophenyl-cellotriose